1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid

C20H25N5O4 — CID 171329913

IUPAC1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
SMILESCOc1cc(N2C[C@@H]3CN(C(C)=O)[C@H](c4ccccc4)[C@@H]3C2)nc(N)n1.O=CO
InChIInChI=1S/C19H23N5O2.CH2O2/c1-12(25)24-10-14-9-23(16-8-17(26-2)22-19(20)21-16)11-15(14)18(24)13-6-4-3-5-7-13;2-1-3/h3-8,14-15,18H,9-11H2,1-2H3,(H2,20,21,22);1H,(H,2,3)/t14-,15-,18-;/m1./s1
InChIKeyZMKUMNHVVCISDU-ZORUNTNMSA-N
MW399.45 g/mol
LogP1.42
Rot. Bonds3

About 1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid

1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid (PubChem CID 171329913) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid.

Molecular Properties

Compound Name1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
PubChem CID171329913
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
SMILESCOc1cc(N2C[C@@H]3CN(C(C)=O)[C@H](c4ccccc4)[C@@H]3C2)nc(N)n1.O=CO
InChIInChI=1S/C19H23N5O2.CH2O2/c1-12(25)24-10-14-9-23(16-8-17(26-2)22-19(20)21-16)11-15(14)18(24)13-6-4-3-5-7-13;2-1-3/h3-8,14-15,18H,9-11H2,1-2H3,(H2,20,21,22);1H,(H,2,3)/t14-,15-,18-;/m1./s1
InChIKeyZMKUMNHVVCISDU-ZORUNTNMSA-N
XLogP1.42
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid?
The IUPAC name of 1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid (CID 171329913) is 1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid.
What is the SMILES notation for 1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid?
The canonical SMILES for 1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid is COc1cc(N2C[C@@H]3CN(C(C)=O)[C@H](c4ccccc4)[C@@H]3C2)nc(N)n1.O=CO.
What is the InChIKey of 1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid?
The InChIKey is ZMKUMNHVVCISDU-ZORUNTNMSA-N. The full InChI is InChI=1S/C19H23N5O2.CH2O2/c1-12(25)24-10-14-9-23(16-8-17(26-2)22-19(20)21-16)11-15(14)18(24)13-6-4-3-5-7-13;2-1-3/h3-8,14-15,18H,9-11H2,1-2H3,(H2,20,21,22);1H,(H,2,3)/t14-,15-,18-;/m1./s1.
What are the key properties of 1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid?
1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid has a molecular weight of 399.45 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6aR)-2-(2-amino-6-methoxypyrimidin-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid is sourced from PubChem (CID 171329913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).